(3S)-1-(3-bromophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide

C16H19BrN2O4S — CID 51935549

IUPAC(3S)-1-(3-bromophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESC[C@]1(NC(=O)[C@H]2CC(=O)N(c3cccc(Br)c3)C2)CCS(=O)(=O)C1
InChIInChI=1S/C16H19BrN2O4S/c1-16(5-6-24(22,23)10-16)18-15(21)11-7-14(20)19(9-11)13-4-2-3-12(17)8-13/h2-4,8,11H,5-7,9-10H2,1H3,(H,18,21)/t11-,16-/m0/s1
InChIKeyVBCNAUCCGKTGCR-ZBEGNZNMSA-N
MW415.31 g/mol
LogP1.50
Rot. Bonds3

About (3S)-1-(3-bromophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(3-bromophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 51935549) has the molecular formula C16H19BrN2O4S and a molecular weight of 415.31 g/mol. Its IUPAC name is (3S)-1-(3-bromophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-bromophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID51935549
Molecular FormulaC16H19BrN2O4S
Molecular Weight415.31 g/mol
Exact Mass414.02
IUPAC Name(3S)-1-(3-bromophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESC[C@]1(NC(=O)[C@H]2CC(=O)N(c3cccc(Br)c3)C2)CCS(=O)(=O)C1
InChIInChI=1S/C16H19BrN2O4S/c1-16(5-6-24(22,23)10-16)18-15(21)11-7-14(20)19(9-11)13-4-2-3-12(17)8-13/h2-4,8,11H,5-7,9-10H2,1H3,(H,18,21)/t11-,16-/m0/s1
InChIKeyVBCNAUCCGKTGCR-ZBEGNZNMSA-N
XLogP1.50
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-5-oxo-1-(4-propylphenyl)pyrrolidine-3-carboxamide
CID 31824190
1-[[(3S)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 124700111
1-[[(3R)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 124700448
(3S)-1-[4-(diethylsulfamoyl)phenyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 41137290
N-(4-acetamidophenyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55578437
1-(3-bromophenyl)-N-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42952948
1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 46581216
1-(3-bromophenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 84503378
1-(3-bromophenyl)-N-(2-fluoroethyl)-5-oxopyrrolidine-3-carboxamide
CID 119037342
1-(3-bromophenyl)-5-oxo-N-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 42890520
(3S)-1-(3-bromophenyl)-N-(5-bromo-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 52636988
1-(3-bromophenyl)-N-(6-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 42952846

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-bromophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-bromophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 51935549) is (3S)-1-(3-bromophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-bromophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-bromophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide is C[C@]1(NC(=O)[C@H]2CC(=O)N(c3cccc(Br)c3)C2)CCS(=O)(=O)C1.
What is the InChIKey of (3S)-1-(3-bromophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is VBCNAUCCGKTGCR-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H19BrN2O4S/c1-16(5-6-24(22,23)10-16)18-15(21)11-7-14(20)19(9-11)13-4-2-3-12(17)8-13/h2-4,8,11H,5-7,9-10H2,1H3,(H,18,21)/t11-,16-/m0/s1.
What are the key properties of (3S)-1-(3-bromophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(3-bromophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 415.31 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-bromophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 51935549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).